3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 396755
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H21FN6O/c19-12-2-3-15-16(8-12)23-17(22-15)4-5-18(26)21-10-13-9-14-11-20-6-1-7-25(14)24-13/h2-3,8-9,20H,1,4-7,10-11H2,(H,21,26)(H,22,23)
• InChIKey: QINRLDIRMKSAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.900315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7552938
• LogD (pH = 7.4): -0.89369667
• Log P: 0.36745667
• 摩尔折射率: 106.2535 cm^3
• 极化性: 37.359917 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.12
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5